(2E)-3,7-dimethylocta-2,6-dienal;5-methyl-2-propan-2-ylcyclohexan-1-ol

C20H36O2 — CID 87439428

IUPAC(2E)-3,7-dimethylocta-2,6-dienal;5-methyl-2-propan-2-ylcyclohexan-1-ol
SMILESCC(C)=CCC/C(C)=C/C=O.CC1CCC(C(C)C)C(O)C1
InChIInChI=1S/C10H20O.C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11;1-9(2)5-4-6-10(3)7-8-11/h7-11H,4-6H2,1-3H3;5,7-8H,4,6H2,1-3H3/b;10-7+
InChIKeyVQXIWLGQWKSSBS-FXRCEOBJSA-N
MW308.51 g/mol
LogP5.32
Rot. Bonds5

About (2E)-3,7-dimethylocta-2,6-dienal;5-methyl-2-propan-2-ylcyclohexan-1-ol

(2E)-3,7-dimethylocta-2,6-dienal;5-methyl-2-propan-2-ylcyclohexan-1-ol (PubChem CID 87439428) has the molecular formula C20H36O2 and a molecular weight of 308.51 g/mol. Its IUPAC name is (2E)-3,7-dimethylocta-2,6-dienal;5-methyl-2-propan-2-ylcyclohexan-1-ol.

Molecular Properties

Compound Name(2E)-3,7-dimethylocta-2,6-dienal;5-methyl-2-propan-2-ylcyclohexan-1-ol
PubChem CID87439428
Molecular FormulaC20H36O2
Molecular Weight308.51 g/mol
Exact Mass308.27
IUPAC Name(2E)-3,7-dimethylocta-2,6-dienal;5-methyl-2-propan-2-ylcyclohexan-1-ol
SMILESCC(C)=CCC/C(C)=C/C=O.CC1CCC(C(C)C)C(O)C1
InChIInChI=1S/C10H20O.C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11;1-9(2)5-4-6-10(3)7-8-11/h7-11H,4-6H2,1-3H3;5,7-8H,4,6H2,1-3H3/b;10-7+
InChIKeyVQXIWLGQWKSSBS-FXRCEOBJSA-N
XLogP5.32
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.51
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3,7-dimethylocta-2,6-dienal
CID 8843
(1S,2S,5R)-5-methyl-2-[(2R)-6-methylhept-5-en-2-yl]cyclohexan-1-ol
CID 57387115
CID 66630118
CID 66630118
hypochlorous acid;5-methyl-2-propan-2-ylcyclohexan-1-ol
CID 174568794
3,7-dimethylocta-1,6-dien-3-yl acetate;5-methyl-2-propan-2-ylcyclohexan-1-ol
CID 22134021
CID 175955047
CID 175955047
(2E)-3,7-dimethylocta-2,6-dienal;prop-2-enal
CID 87385613
diiodomethane;(3R)-3,7-dimethyloct-6-enal;iodoform;(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexan-1-ol;trans-(1R,5R)-5-methyl-2-prop-1-en-2-ylcyclohexan-1-ol
CID 165053923
butan-1-ol;3,7-dimethylocta-2,6-dienal
CID 175220199
5-methyl-2-propan-2-ylcyclohexan-1-ol;undec-10-enoic acid;zinc
CID 70506302
1,3-dioxolan-2-one;5-methyl-2-propan-2-ylcyclohexan-1-ol;prop-1-ene
CID 134346107
dodecanoic acid;5-methyl-2-propan-2-ylcyclohexan-1-ol
CID 122703177

Frequently Asked Questions

What is the IUPAC name of (2E)-3,7-dimethylocta-2,6-dienal;5-methyl-2-propan-2-ylcyclohexan-1-ol?
The IUPAC name of (2E)-3,7-dimethylocta-2,6-dienal;5-methyl-2-propan-2-ylcyclohexan-1-ol (CID 87439428) is (2E)-3,7-dimethylocta-2,6-dienal;5-methyl-2-propan-2-ylcyclohexan-1-ol.
What is the SMILES notation for (2E)-3,7-dimethylocta-2,6-dienal;5-methyl-2-propan-2-ylcyclohexan-1-ol?
The canonical SMILES for (2E)-3,7-dimethylocta-2,6-dienal;5-methyl-2-propan-2-ylcyclohexan-1-ol is CC(C)=CCC/C(C)=C/C=O.CC1CCC(C(C)C)C(O)C1.
What is the InChIKey of (2E)-3,7-dimethylocta-2,6-dienal;5-methyl-2-propan-2-ylcyclohexan-1-ol?
The InChIKey is VQXIWLGQWKSSBS-FXRCEOBJSA-N. The full InChI is InChI=1S/C10H20O.C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11;1-9(2)5-4-6-10(3)7-8-11/h7-11H,4-6H2,1-3H3;5,7-8H,4,6H2,1-3H3/b;10-7+.
What are the key properties of (2E)-3,7-dimethylocta-2,6-dienal;5-methyl-2-propan-2-ylcyclohexan-1-ol?
(2E)-3,7-dimethylocta-2,6-dienal;5-methyl-2-propan-2-ylcyclohexan-1-ol has a molecular weight of 308.51 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3,7-dimethylocta-2,6-dienal;5-methyl-2-propan-2-ylcyclohexan-1-ol is sourced from PubChem (CID 87439428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).